Extracting vibrational anharmonicities from short driven molecular dynamics trajectories
| Autor: | Parneix, Pascal, Maupin, Romain, Attal, Loïse, Calvo, Florent, Falvo, Cyril |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Theor. Chem. Acc. 140, 40 (2021) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1007/s00214-021-02740-1 |
| Popis: | Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract anharmonicity properties under very short times of a few hundreds of vibrational periods, using two exciting fields at- and slightly off-resonance. Detailed analyses on generic quartic potential energy surfaces and applications to various model systems are presented, giving good agreement with perturbation theory. Application to a realistic molecule, cubane (C$_8$H$_8$), modeled with a tight-binding quantum force field, further indicates how the method can be applied in practical cases. Comment: Published in Theoretical Chemistry Accounts. 17 pages, 5 figures, 2 tables |
| Databáze: | arXiv |
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